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IBS-ZINC02408413

 MMsINC code: MMs01854359
Type: Neutral
Formula: C20H23F3N4O
SMILES:   FC(F)(F)c1nn(c2c1CCCC2)-c1ccc(cc1)C(=O)N1CCN(CC1)C
InChI:   InChI=1/C20H23F3N4O/c1-25-10-12-26(13-11-25)19(28)14-6-8-15(9-7-14)27-17-5-3-2-4-16(17)18(24-27)20(21,22)23/h6-9H,2-5,10-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.425 g/mol  logS: -3.92394  SlogP: 3.46894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329933  Sterimol/B1: 2.5552  Sterimol/B2: 3.94534  Sterimol/B3: 4.29915
  Sterimol/B4: 6.09451  Sterimol/L: 18.2079 
 
 Surface and Volume Properties
  Accessible surface: 629.751  Positive charged surface: 416.516  Negative charged surface: 213.236  Volume: 350.125
  Hydrophobic surface: 478.171  Hydrophilic surface: 151.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01854360
IBS-ZINC02408413